A validation based on solvation energies (vacuum to water transfer) is not sufficient to justify the use of approximated models of electrostatics to rank ligand/protein complexes. A full validation should be based on energies in solution, i.e., solvation plus vacuum Coulomb energies, because of the
β¦ LIBER β¦
On the continuum approximation of large reaction mixtures
β Scribed by Teh C. Ho; Benjamin S. White
- Publisher
- American Institute of Chemical Engineers
- Year
- 2009
- Tongue
- English
- Weight
- 398 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0001-1541
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